5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid

C17H22N2O3 — CID 122445928

IUPAC5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1
InChIInChI=1S/C17H22N2O3/c20-16-10-14(17(21)22)12-19(16)15-6-4-13(5-7-15)11-18-8-2-1-3-9-18/h4-7,14H,1-3,8-12H2,(H,21,22)
InChIKeyXKITYVAZXUOEPD-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.11
Rot. Bonds4

About 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 122445928) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID122445928
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1
InChIInChI=1S/C17H22N2O3/c20-16-10-14(17(21)22)12-19(16)15-6-4-13(5-7-15)11-18-8-2-1-3-9-18/h4-7,14H,1-3,8-12H2,(H,21,22)
InChIKeyXKITYVAZXUOEPD-UHFFFAOYSA-N
XLogP2.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94077375
1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 141499109
(3S)-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 122445933
1-[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 162314689
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712798
S-[[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668762
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
N-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108730965
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
[2-methyl-1-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]propan-2-yl] carbamate
CID 175314432
1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 122445928) is 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1.
What is the InChIKey of 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XKITYVAZXUOEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16-10-14(17(21)22)12-19(16)15-6-4-13(5-7-15)11-18-8-2-1-3-9-18/h4-7,14H,1-3,8-12H2,(H,21,22).
What are the key properties of 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122445928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).